1-(2-oxo-2-phenylethyl)-6-thioxo-1,6-dihydropyridine-3-carboxylic acid

ID: ALA3609532

Chembl Id: CHEMBL3609532

PubChem CID: 901904

Max Phase: Preclinical

Molecular Formula: C14H11NO3S

Molecular Weight: 273.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(=S)n(CC(=O)c2ccccc2)c1

Standard InChI:  InChI=1S/C14H11NO3S/c16-12(10-4-2-1-3-5-10)9-15-8-11(14(17)18)6-7-13(15)19/h1-8H,9H2,(H,17,18)

Standard InChI Key:  AHBFIWWKUYANGG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3609532

   1-Phenacyl-6-sulfanylidenepyridine-3-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 273.31

Molecular Weight (Monoisotopic): 273.0460

AlogP: 2.80

#Rotatable Bonds: 4

Polar Surface Area: 59.30

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.28

CX Basic pKa: ┄

CX LogP: 1.80

CX LogD: -1.63

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: -0.81

References

1. Guo S, Huang W, Zhang J, Wang Y..  (2015)  Novel inhibitor against Malassezia globosa LIP1 (SMG1), a potential anti-dandruff target.,  25  (17): [PMID:26199121] [10.1016/j.bmcl.2015.07.005]

Source

Source(1):

• Scientific Literature